2-methyl-1-{3-[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase编号: 688183
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(n(c2c1cccc2)CCCN1CCC(Cn2nccc2)CC1)C
• Canonical SMILES: Cc1nc2c(n1CCCN1CCC(CC1)Cn1cccn1)cccc2
• InChI: InChI=1S/C20H27N5/c1-17-22-19-6-2-3-7-20(19)25(17)13-5-11-23-14-8-18(9-15-23)16-24-12-4-10-21-24/h2-4,6-7,10,12,18H,5,8-9,11,13-16H2,1H3
• InChIKey: MKJQXXWDXOMVKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5771521
• LogD (pH = 7.4): 0.12250113
• Log P: 2.3831923
• 摩尔折射率: 112.4328 cm^3
• 极化性: 40.055542 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.12
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6