3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 683505
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c(n(nc1)C)C)NC(=O)c1cc(CN2C[C@H]3[C@H](CC2)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CC[C@H]2[C@H](C1)CCCC2)Nc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-16-21(13-23-25(16)2)24-22(27)19-9-5-6-17(12-19)14-26-11-10-18-7-3-4-8-20(18)15-26/h5-6,9,12-13,18,20H,3-4,7-8,10-11,14-15H2,1-2H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: MWRSIIJDFLKUPC-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-N-(1,5-dimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 3-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-N-(1,5-dimethylpyrazol-4-yl)benzamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-3-[(4aS*,8aR*)-octahydroisoquinolin-2(1H)-ylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.553041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40874022
• LogD (pH = 7.4): 2.0420823
• Log P: 3.5617182
• 摩尔折射率: 122.7493 cm^3
• 极化性: 41.75297 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4