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

• ChemBase编号: 338769
• 分子式: C22H29N7OS
• 平均质量: 439.57696
• 单一同位素质量: 439.21542958
• SMILES: c1(n(nnn1)CCCC(=O)N(CCc1c(ncs1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H29N7OS/c1-17-20(31-16-23-17)10-12-27(2)22(30)8-5-11-29-21(24-25-26-29)15-28-13-9-18-6-3-4-7-19(18)14-28/h3-4,6-7,16H,5,8-15H2,1-2H3
• InChIKey: ZJFHARBYYFGTHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25694898
• LogD (pH = 7.4): 1.5815457
• Log P: 1.71144
• 摩尔折射率: 135.5431 cm^3
• 极化性: 46.313118 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.23
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 9