methyl 3-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 820634
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cn(nc2)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-23-17-7-4-3-6-16(17)22-20(23)18-8-5-10-24(18)13-15-12-21-25(14-15)11-9-19(26)27-2/h3-4,6-7,12,14,18H,5,8-11,13H2,1-2H3
• InChIKey: ZWMMGBWSBAPONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyrazol-1-yl)propanoate
• 别名: methyl 3-(4-{[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}-1H-pyrazol-1-yl)propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.51088667
• LogD (pH = 7.4): 1.9471858
• Log P: 2.1287203
• 摩尔折射率: 114.0903 cm^3
• 极化性: 40.93702 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.44
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7