N-(isoquinolin-5-ylmethyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide

• ChemBase编号: 344853
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(n(nnn1)CCC(=O)N(Cc1c2c(cncc2)ccc1)C)CN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1ccnc2)C)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H25N7O2/c1-25(14-17-4-2-3-16-13-21-7-5-18(16)17)20(28)6-8-27-19(22-23-24-27)15-26-9-11-29-12-10-26/h2-5,7,13H,6,8-12,14-15H2,1H3
• InChIKey: JNHBVDBMNFFTRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propanamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-3-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.16076839
• LogD (pH = 7.4): -0.001851627
• Log P: 4.57482E-4
• 摩尔折射率: 121.7843 cm^3
• 极化性: 42.70449 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.21
• LOG S: -0.12
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 7