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

• ChemBase编号: 343412
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: C1(C(=O)N2CCC(c3nc4c([nH]3)cccc4C)CC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCN(CC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-15-4-2-5-17-18(15)24-19(23-17)16-6-12-25(13-7-16)20(27)21(8-9-21)14-26-11-3-10-22-26/h2-5,10-11,16H,6-9,12-14H2,1H3,(H,23,24)
• InChIKey: AFBBUELNOQFMQO-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-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2286527
• LogD (pH = 7.4): 2.577008
• Log P: 2.5842326
• 摩尔折射率: 114.8229 cm^3
• 极化性: 40.978455 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: 2.24
• LOG S: -3.76
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4