N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 574741
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1[nH]c2c(c1CNC(=O)C1Cc3c(OC1)cccc3)CCCCC2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C19H23N3O2/c23-19(14-10-13-6-4-5-9-18(13)24-12-14)20-11-17-15-7-2-1-3-8-16(15)21-22-17/h4-6,9,14H,1-3,7-8,10-12H2,(H,20,23)(H,21,22)
• InChIKey: QRDVQZHDKOGZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8663497
• LogD (pH = 7.4): 2.866461
• Log P: 2.8664627
• 摩尔折射率: 93.1291 cm^3
• 极化性: 35.412178 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.2
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3