N-(1-{4-[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

• ChemBase编号: 581230
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N(CC2CC2)CC2OCCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C28H32N4O3/c1-19-5-12-26(20(2)14-19)27(33)30-23-15-29-32(17-23)24-10-8-22(9-11-24)28(34)31(16-21-6-7-21)18-25-4-3-13-35-25/h5,8-12,14-15,17,21,25H,3-4,6-7,13,16,18H2,1-2H3,(H,30,33)
• InChIKey: IXUXFXYWJXMYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(cyclopropylmethyl)(oxolan-2-ylmethyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(1-{4-[cyclopropylmethyl(oxolan-2-ylmethyl)carbamoyl]phenyl}pyrazol-4-yl)-2,4-dimethylbenzamide
• 别名: N-[1-(4-{[(cyclopropylmethyl)(tetrahydro-2-furanylmethyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6749415
• LogD (pH = 7.4): 4.6749506
• Log P: 4.6749506
• 摩尔折射率: 139.1041 cm^3
• 极化性: 52.184063 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -7.22
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8