[(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(5-fluoro-3-methyl-1H-indol-2-yl)methyl]methylamine

• ChemBase编号: 772956
• 分子式: C18H21FN4
• 平均质量: 312.3845432
• 单一同位素质量: 312.17502491
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cc(cc2)F)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H21FN4/c1-11-15-7-13(19)5-6-16(15)20-18(11)10-23(2)9-14-8-17(22-21-14)12-3-4-12/h5-8,12,20H,3-4,9-10H2,1-2H3,(H,21,22)
• InChIKey: MSUGVVXAMUAFJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(5-fluoro-3-methyl-1H-indol-2-yl)methyl]methylamine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl][(5-fluoro-3-methyl-1H-indol-2-yl)methyl]methylamine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.072557
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8424358
• LogD (pH = 7.4): 3.185804
• Log P: 3.3229887
• 摩尔折射率: 90.9432 cm^3
• 极化性: 35.10996 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.48
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 5