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

• ChemBase编号: 335941
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H21N3O2/c22-17(15-10-14-4-1-2-5-16(14)23-11-15)19-12-18(6-7-18)13-21-9-3-8-20-21/h1-5,8-9,15H,6-7,10-13H2,(H,19,22)
• InChIKey: GSUWRTZSGXKLOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.3454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8927724
• LogD (pH = 7.4): 1.8929054
• Log P: 1.892907
• 摩尔折射率: 98.0515 cm^3
• 极化性: 33.731163 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.79
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5