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

• ChemBase编号: 397058
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1ccsc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20N4O3S/c25-19(21-10-18-17-4-2-1-3-14(17)5-7-27-18)12-24-11-16(9-22-24)23-20(26)15-6-8-28-13-15/h1-4,6,8-9,11,13,18H,5,7,10,12H2,(H,21,25)(H,23,26)
• InChIKey: CNIMJHJGYDQKJX-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)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-(1-{2-[(3,4-dihydro-1H-isochromen-1-ylmethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.222271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9452857
• LogD (pH = 7.4): 1.9453018
• Log P: 1.9453026
• 摩尔折射率: 119.0401 cm^3
• 极化性: 40.18793 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -4.85
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6