1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole

• ChemBase编号: 472571
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)Cn1c(nc2c1cccc2)C
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-12-20-16-4-2-3-5-18(16)23(12)11-14-9-17(22-21-14)19(25)24-10-13-6-7-15(24)8-13/h2-5,9,13,15H,6-8,10-11H2,1H3,(H,21,22)/t13-,15-/m0/s1
• InChIKey: GIFVMBHPPIGFSZ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 1-({5-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2H-pyrazol-3-yl}methyl)-2-methyl-1,3-benzodiazole
• 别名: 1-({3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1H-pyrazol-5-yl}methyl)-2-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.478713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3871543
• LogD (pH = 7.4): 2.015272
• Log P: 2.040319
• 摩尔折射率: 95.5354 cm^3
• 极化性: 36.999638 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3