1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 430849
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)n(ncc1)C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccnn1C)CC1CCCO1
• InChI: InChI=1S/C24H34N4O2/c1-19-6-3-4-7-21(19)17-27-13-10-20(11-14-27)16-28(18-22-8-5-15-30-22)24(29)23-9-12-25-26(23)2/h3-4,6-7,9,12,20,22H,5,8,10-11,13-18H2,1-2H3
• InChIKey: DBWIWENEUZQKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-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): -0.529479
• LogD (pH = 7.4): 0.95478904
• Log P: 2.7629898
• 摩尔折射率: 131.8883 cm^3
• 极化性: 45.953377 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: 3.02
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7