2-methyl-1-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 824721
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)C)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)C
• InChI: InChI=1S/C22H25N5O/c1-4-8-18-10-7-9-15(2)27(18)22(28)20-13-17(24-25-20)14-26-16(3)23-19-11-5-6-12-21(19)26/h4-7,9,11-13,15,18H,1,8,10,14H2,2-3H3,(H,24,25)/t15-,18-/m1/s1
• InChIKey: FPCKMQGPQOIIKH-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-({3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1H-pyrazol-5-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-1-({5-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-2H-pyrazol-3-yl}methyl)-1,3-benzodiazole
• 别名: 1-[(3-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-1H-pyrazol-5-yl)methyl]-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.437991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.726182
• LogD (pH = 7.4): 3.353959
• Log P: 3.379351
• 摩尔折射率: 112.0945 cm^3
• 极化性: 42.782883 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -5.49
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5