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

• ChemBase编号: 502761
• 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)NCCc1nc(c(s1)C)C)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CCCn1nnnc1CN1CCc2c(C1)cccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H29N7OS/c1-16-17(2)31-22(24-16)9-11-23-21(30)8-5-12-29-20(25-26-27-29)15-28-13-10-18-6-3-4-7-19(18)14-28/h3-4,6-7H,5,8-15H2,1-2H3,(H,23,30)
• InChIKey: OXWMTMVSHSBLSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5673708
• LogD (pH = 7.4): 1.8927984
• Log P: 2.0227034
• 摩尔折射率: 135.0796 cm^3
• 极化性: 46.234848 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 2.15
• LOG S: -4.67
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 9