N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 430928
• 分子式: C21H27N7OS
• 平均质量: 425.55038
• 单一同位素质量: 425.19977952
• SMILES: c1(n(nnn1)CCCC(=O)N(Cc1nc(cs1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N7OS/c1-16-15-30-20(22-16)14-26(2)21(29)8-5-10-28-19(23-24-25-28)13-27-11-9-17-6-3-4-7-18(17)12-27/h3-4,6-7,15H,5,8-14H2,1-2H3
• InChIKey: PKMYRFYYALCLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
• 别名: 4-[5-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-1H-tetrazol-1-yl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09080375
• LogD (pH = 7.4): 1.2336138
• Log P: 1.3635058
• 摩尔折射率: 130.2206 cm^3
• 极化性: 44.47717 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.0
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 8