2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 424034
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H23N5O/c1-12-4-2-6-15-18(12)22-19(21-15)14-5-3-9-25(11-14)20(26)17-10-16(23-24-17)13-7-8-13/h2,4,6,10,13-14H,3,5,7-9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: VLQLQLWFWAAIDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.685737
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.413097
• LogD (pH = 7.4): 2.7459543
• Log P: 2.7549436
• 摩尔折射率: 100.52 cm^3
• 极化性: 38.842278 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3