1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 482262
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C18H25ClN6O/c1-13(2)23(3)11-17-20-21-22-25(17)12-18(26)24-9-8-14(10-24)15-6-4-5-7-16(15)19/h4-7,13-14H,8-12H2,1-3H3
• InChIKey: BAUFENKCJDYIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: N-[(1-{2-[3-(2-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7126779
• LogD (pH = 7.4): 1.714315
• Log P: 1.7676697
• 摩尔折射率: 115.1843 cm^3
• 极化性: 39.13954 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5