N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 746802
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(17-14-6-2-3-7-15(14)20-21-17)19-10-12-9-13-5-1-4-8-16(13)23-11-12/h1,4-5,8,12H,2-3,6-7,9-11H2,(H,19,22)(H,20,21)
• InChIKey: AMGCWQYKNUOCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.061023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7424
• LogD (pH = 7.4): 2.742403
• Log P: 2.742404
• 摩尔折射率: 89.3342 cm^3
• 极化性: 33.370655 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: 2.46
• LOG S: -3.57
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3