N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 356822
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1(ncc(c1)NC(=O)c1ncccc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccccn1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H21N5O3/c27-20(23-12-19-17-6-2-1-5-15(17)8-10-29-19)14-26-13-16(11-24-26)25-21(28)18-7-3-4-9-22-18/h1-7,9,11,13,19H,8,10,12,14H2,(H,23,27)(H,25,28)
• InChIKey: OZBPZRXKANMCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)pyridine-2-carboxamide
• 别名: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.097309
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3330176
• LogD (pH = 7.4): 1.3330374
• Log P: 1.3330386
• 摩尔折射率: 119.4054 cm^3
• 极化性: 40.60743 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.48
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6