(3R)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 427898
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(15(2)23(3)22-14)13-24(9-10-26-4)20(25)19-11-16-7-5-6-8-17(16)12-21-19/h5-8,19,21H,9-13H2,1-4H3/t19-/m1/s1
• InChIKey: BONAHCFSQDHZQN-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-(2-methoxyethyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3R)-N-(2-methoxyethyl)-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• 别名: (3R)-N-(2-methoxyethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0081257
• LogD (pH = 7.4): 0.71882904
• Log P: 1.3381214
• 摩尔折射率: 114.3618 cm^3
• 极化性: 39.43697 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.11
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6