4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 695652
• 分子式: C22H26N6OS
• 平均质量: 422.54644
• 单一同位素质量: 422.18888048
• SMILES: c1(n(nnn1)CCCC(=O)N1Cc2c(scc2)CC1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)ccs2)CCCn1nnnc1CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H26N6OS/c29-22(27-12-8-20-19(15-27)9-13-30-20)6-3-10-28-21(23-24-25-28)16-26-11-7-17-4-1-2-5-18(17)14-26/h1-2,4-5,9,13H,3,6-8,10-12,14-16H2
• InChIKey: CMVAMSLWQCSNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}butan-1-one
• 别名: 2-({1-[4-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-4-oxobutyl]-1H-tetrazol-5-yl}methyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9987831
• LogD (pH = 7.4): 2.3230562
• Log P: 2.4529464
• 摩尔折射率: 131.4036 cm^3
• 极化性: 44.691563 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: 2.26
• LOG S: -3.41
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6