2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 706650
• 分子式: C20H23N7OS
• 平均质量: 409.50792
• 单一同位素质量: 409.16847939
• SMILES: n1(c(nnn1)CN1Cc2c(CC1)cccc2)CC(=O)N1C(c2nccs2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nccs1)Cn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N7OS/c28-19(26-9-3-6-17(26)20-21-8-11-29-20)14-27-18(22-23-24-27)13-25-10-7-15-4-1-2-5-16(15)12-25/h1-2,4-5,8,11,17H,3,6-7,9-10,12-14H2
• InChIKey: QWHCIOBPPGNIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-[(1-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]ethyl}-1H-tetrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.96169716
• LogD (pH = 7.4): 1.3171426
• Log P: 1.3242155
• 摩尔折射率: 123.461 cm^3
• 极化性: 42.003708 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.45
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5