7-methoxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 547293
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(CC1)(Cn1nccc1)CNC1Cc2c(ccc(c2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O/c1-23-18-6-4-15-3-5-17(11-16(15)12-18)20-13-19(7-8-19)14-22-10-2-9-21-22/h2,4,6,9-10,12,17,20H,3,5,7-8,11,13-14H2,1H3
• InChIKey: VKKBHSHVTHSPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl){[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22545983
• LogD (pH = 7.4): 0.28037584
• Log P: 3.0042987
• 摩尔折射率: 102.9199 cm^3
• 极化性: 35.659527 Å^3
• 极化表面积: 39.08 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6