N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 827290
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-18-13-24(27-26-18)25(30)29(17-23-7-4-12-31-23)16-19-8-10-28(11-9-19)22-14-20-5-2-3-6-21(20)15-22/h2-3,5-6,13,19,22-23H,4,7-12,14-17H2,1H3,(H,26,27)
• InChIKey: BZFGKJDYQKDVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-5-methyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-5-methyl-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.91138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21152101
• LogD (pH = 7.4): 1.0545725
• Log P: 2.9994628
• 摩尔折射率: 124.2661 cm^3
• 极化性: 46.994026 Å^3
• 极化表面积: 61.46 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: 2.88
• LOG S: -5.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6