N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 427467
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H34N4O2/c1-18-13-23(26(2)25-18)24(29)28(11-12-30-3)17-19-7-6-10-27(16-19)22-14-20-8-4-5-9-21(20)15-22/h4-5,8-9,13,19,22H,6-7,10-12,14-17H2,1-3H3
• InChIKey: KTJGHTOACLWNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-N-(2-methoxyethyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-N-(2-methoxyethyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0330725
• LogD (pH = 7.4): 0.27264097
• Log P: 2.3452475
• 摩尔折射率: 131.8634 cm^3
• 极化性: 45.796265 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6