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

• ChemBase编号: 384329
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-5-2-7-17-18(15)24-19(23-17)16-6-3-11-25(13-16)20(27)21(8-9-21)14-26-12-4-10-22-26/h2,4-5,7,10,12,16H,3,6,8-9,11,13-14H2,1H3,(H,23,24)
• InChIKey: WRYDZOHPLVCJSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.398275
• LogD (pH = 7.4): 2.7333326
• Log P: 2.74014
• 摩尔折射率: 114.6689 cm^3
• 极化性: 40.978382 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4